tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

C17H20Cl2N2O2 — CID 22396855

IUPACtert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccc(Cl)c(Cl)c3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-12(7-9-21)20-13-5-4-11(18)15(19)14(10)13/h4-5,20H,6-9H2,1-3H3
InChIKeyGKYRFIGQMILPPD-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.81
Rot. Bonds

About tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (PubChem CID 22396855) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
PubChem CID22396855
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccc(Cl)c(Cl)c3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-12(7-9-21)20-13-5-4-11(18)15(19)14(10)13/h4-5,20H,6-9H2,1-3H3
InChIKeyGKYRFIGQMILPPD-UHFFFAOYSA-N
XLogP4.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-chloro-1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888473
ethyl 8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 705593
tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
CID 58159499
tert-butyl N-methyl-N-(4,5,6-trichloro-3-fluoro-9H-carbazol-1-yl)carbamate
CID 163976337
tert-butyl 4-(5-chloro-1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 12072032
tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072037
4-(5-Chloro-2-methyl-1H-indol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 12072038
9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 21129447
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide
CID 21129458
9,10-Dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21132048
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 22396554
[3-(tert-Butoxycarbonyl)-9,10-dichloro-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl]acetic acid
CID 22396560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (CID 22396855) is tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3ccc(Cl)c(Cl)c3c2CC1.
What is the InChIKey of tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The InChIKey is GKYRFIGQMILPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-12(7-9-21)20-13-5-4-11(18)15(19)14(10)13/h4-5,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,10-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).